Molecular Dynamics Investigation of the Deformation Mechanism of Gold with Variations in Mold Profiles during Nanoimprinting
Understanding the deformation behavior during nanoimprint lithography is crucial for high resolution patterning. Molecular dynamics modeling was implemented to investigate the effect of different mold profiles (cylindrical, rectangular, and spherical) on the von Mises stress, lattice dislocations, a...
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MDPI AG
2021-05-01
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| Series: | Materials |
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| Online Access: | https://www.mdpi.com/1996-1944/14/10/2548 |
| _version_ | 1797534144666796032 |
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| author | Abhaysinh Gaikwad Salil Desai |
| author_facet | Abhaysinh Gaikwad Salil Desai |
| author_sort | Abhaysinh Gaikwad |
| collection | DOAJ |
| description | Understanding the deformation behavior during nanoimprint lithography is crucial for high resolution patterning. Molecular dynamics modeling was implemented to investigate the effect of different mold profiles (cylindrical, rectangular, and spherical) on the von Mises stress, lattice dislocations, and material deformation. Relatively higher von Mises stress (1.08 × 10<sup>7</sup> Pa) was observed for the spherical mold profile compared to the rectangular and cylindrical profiles due to the larger surface area of contact during the mold penetration stage of NIL. Substantial increases in the von Mises stress were observed for all the mold geometries during the mold penetration stage. The von Mises stresses had a reduction in the relaxation and mold retrieval stages based on the rearrangement of the gold atoms. The lattice dislocation during the deformation process revealed the formation of the BCC structure which further reverted to the FCC structure after the mold retrieval. The polyhedral template matching (PTM) method was used to explain the retention of the FCC structure and subsequent ductile behavior of the substrate. The cylindrical mold had the lowest percentage spring back in both of the orthogonal directions and thus replicated the mold profile with high-fidelity as compared to the spherical and rectangular molds. The findings of this research can aid the design of molds for several applications. |
| first_indexed | 2024-03-10T11:25:28Z |
| format | Article |
| id | doaj.art-0e7a248573534a65a2be46bd73ab9d8f |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-10T11:25:28Z |
| publishDate | 2021-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Materials |
| spelling | doaj.art-0e7a248573534a65a2be46bd73ab9d8f2023-11-21T19:41:11ZengMDPI AGMaterials1996-19442021-05-011410254810.3390/ma14102548Molecular Dynamics Investigation of the Deformation Mechanism of Gold with Variations in Mold Profiles during NanoimprintingAbhaysinh Gaikwad0Salil Desai1Center for Excellence in Product Design and Advanced Manufacturing, North Carolina A & T State University, Greensboro, NC 27411, USACenter for Excellence in Product Design and Advanced Manufacturing, North Carolina A & T State University, Greensboro, NC 27411, USAUnderstanding the deformation behavior during nanoimprint lithography is crucial for high resolution patterning. Molecular dynamics modeling was implemented to investigate the effect of different mold profiles (cylindrical, rectangular, and spherical) on the von Mises stress, lattice dislocations, and material deformation. Relatively higher von Mises stress (1.08 × 10<sup>7</sup> Pa) was observed for the spherical mold profile compared to the rectangular and cylindrical profiles due to the larger surface area of contact during the mold penetration stage of NIL. Substantial increases in the von Mises stress were observed for all the mold geometries during the mold penetration stage. The von Mises stresses had a reduction in the relaxation and mold retrieval stages based on the rearrangement of the gold atoms. The lattice dislocation during the deformation process revealed the formation of the BCC structure which further reverted to the FCC structure after the mold retrieval. The polyhedral template matching (PTM) method was used to explain the retention of the FCC structure and subsequent ductile behavior of the substrate. The cylindrical mold had the lowest percentage spring back in both of the orthogonal directions and thus replicated the mold profile with high-fidelity as compared to the spherical and rectangular molds. The findings of this research can aid the design of molds for several applications.https://www.mdpi.com/1996-1944/14/10/2548deformation mechanismgoldlattice dislocationsnanoimprint lithographymolecular dynamics |
| spellingShingle | Abhaysinh Gaikwad Salil Desai Molecular Dynamics Investigation of the Deformation Mechanism of Gold with Variations in Mold Profiles during Nanoimprinting Materials deformation mechanism gold lattice dislocations nanoimprint lithography molecular dynamics |
| title | Molecular Dynamics Investigation of the Deformation Mechanism of Gold with Variations in Mold Profiles during Nanoimprinting |
| title_full | Molecular Dynamics Investigation of the Deformation Mechanism of Gold with Variations in Mold Profiles during Nanoimprinting |
| title_fullStr | Molecular Dynamics Investigation of the Deformation Mechanism of Gold with Variations in Mold Profiles during Nanoimprinting |
| title_full_unstemmed | Molecular Dynamics Investigation of the Deformation Mechanism of Gold with Variations in Mold Profiles during Nanoimprinting |
| title_short | Molecular Dynamics Investigation of the Deformation Mechanism of Gold with Variations in Mold Profiles during Nanoimprinting |
| title_sort | molecular dynamics investigation of the deformation mechanism of gold with variations in mold profiles during nanoimprinting |
| topic | deformation mechanism gold lattice dislocations nanoimprint lithography molecular dynamics |
| url | https://www.mdpi.com/1996-1944/14/10/2548 |
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